2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid

C15H12N2O2S — CID 91878314

IUPAC2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid
SMILESN#Cc1ccc(Sc2ccc(N)cc2)c(CC(=O)O)c1
InChIInChI=1S/C15H12N2O2S/c16-9-10-1-6-14(11(7-10)8-15(18)19)20-13-4-2-12(17)3-5-13/h1-7H,8,17H2,(H,18,19)
InChIKeyZLVGIJNDGUWIGA-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.92
Rot. Bonds4

About 2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid

2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid (PubChem CID 91878314) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid
PubChem CID91878314
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid
SMILESN#Cc1ccc(Sc2ccc(N)cc2)c(CC(=O)O)c1
InChIInChI=1S/C15H12N2O2S/c16-9-10-1-6-14(11(7-10)8-15(18)19)20-13-4-2-12(17)3-5-13/h1-7H,8,17H2,(H,18,19)
InChIKeyZLVGIJNDGUWIGA-UHFFFAOYSA-N
XLogP2.92
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid
CID 91879606
2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid
CID 91879688
4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid
CID 91880001
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile
CID 91878310
ethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate
CID 91878316
2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid
CID 91878399
2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91878415
2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91880029
4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile
CID 91877251
4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid
CID 91879996
2-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]acetic acid
CID 12957639
4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid
CID 82008402

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid?
The IUPAC name of 2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid (CID 91878314) is 2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid.
What is the SMILES notation for 2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid?
The canonical SMILES for 2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid is N#Cc1ccc(Sc2ccc(N)cc2)c(CC(=O)O)c1.
What is the InChIKey of 2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid?
The InChIKey is ZLVGIJNDGUWIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c16-9-10-1-6-14(11(7-10)8-15(18)19)20-13-4-2-12(17)3-5-13/h1-7H,8,17H2,(H,18,19).
What are the key properties of 2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid?
2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid has a molecular weight of 284.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid is sourced from PubChem (CID 91878314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).